Diff of the two buildlogs: -- --- b1/build.log 2024-04-08 03:27:45.983580456 +0000 +++ b2/build.log 2024-04-08 01:21:33.809532567 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Apr 7 13:21:40 -12 2024 -I: pbuilder-time-stamp: 1712539300 +I: Current time: Sun May 11 20:25:55 +14 2025 +I: pbuilder-time-stamp: 1746944755 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -34,54 +34,86 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/12412/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/14819/tmp/hooks/D01_modify_environment starting +debug: Running on ionos6-i386. +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 11 06:26 /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/14819/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/14819/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='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=11 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='i386' + 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]="i686-pc-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=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=21 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='d2001019706243d0a602873ffd765d07' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - LD_LIBRARY_PATH='/usr/lib/libeatmydata' - LD_PRELOAD='libeatmydata.so' - 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='12412' - PS1='# ' - PS2='> ' + INVOCATION_ID=648fd91bd6a5485d91a8f2f2afd0aa96 + LANG=C + LANGUAGE=de_CH:de + LC_ALL=C + LD_LIBRARY_PATH=/usr/lib/libeatmydata + LD_PRELOAD=libeatmydata.so + MACHTYPE=i686-pc-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=14819 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.DWpLF5yK/pbuilderrc_x4ng --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.DWpLF5yK/b1 --logfile b1/build.log nwchem_7.2.2-2.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://78.137.99.97:3128' + 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.DWpLF5yK/pbuilderrc_SdAG --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.DWpLF5yK/b2 --logfile b2/build.log nwchem_7.2.2-2.dsc' + SUDO_GID=112 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://85.184.249.68:3128 I: uname -a - Linux ionos12-i386 6.1.0-18-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.76-1 (2024-02-01) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-18-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.76-1 (2024-02-01) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Apr 7 07:42 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/12412/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 10 14:05 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/14819/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -291,7 +323,7 @@ Get: 136 http://deb.debian.org/debian unstable/main i386 python3.11-dev i386 3.11.8-3+b2 [501 kB] Get: 137 http://deb.debian.org/debian unstable/main i386 python3-dev i386 3.11.8-1 [26.1 kB] Get: 138 http://deb.debian.org/debian unstable/main i386 libscalapack-mpich-dev i386 2.2.1-3.1 [9748 B] -Fetched 79.7 MB in 4s (20.9 MB/s) +Fetched 79.7 MB in 1s (78.8 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:i386. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19702 files and directories currently installed.) @@ -741,8 +773,8 @@ Setting up tzdata (2024a-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Apr 8 01:23:31 UTC 2024. -Universal Time is now: Mon Apr 8 01:23:31 UTC 2024. +Local time is now: Sun May 11 06:27:10 UTC 2025. +Universal Time is now: Sun May 11 06:27:10 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -888,7 +920,11 @@ fakeroot is already the newest version (1.34-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.2.2/ && 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 > ../nwchem_7.2.2-2_source.changes +I: user script /srv/workspace/pbuilder/14819/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/14819/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.2.2/ && 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 > ../nwchem_7.2.2-2_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.2-2 dpkg-buildpackage: info: source distribution unstable @@ -901,7 +937,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.2' rm -rf /build/reproducible-path/nwchem-7.2.2/pristine-src /build/reproducible-path/nwchem-7.2.2/build-mpich /build/reproducible-path/nwchem-7.2.2/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.2/src && make -j 11 realclean) +(cd /build/reproducible-path/nwchem-7.2.2/src && make -j 21 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -915,20 +951,20 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -7777,7 +7813,7 @@ rm -f *.db movecs fort.41 fort.44 rm -f util/util_version.F make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/src' -(cd /build/reproducible-path/nwchem-7.2.2/doc && make -j 11 realclean) +(cd /build/reproducible-path/nwchem-7.2.2/doc && make -j 21 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/doc' @@ -7854,17 +7890,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 11 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 21 nwchem_config); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 11 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 21 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 11); \ - (cd ${NWCHEM_TOP}/src/util && make -j 11); \ - (cd ${NWCHEM_TOP}/src && make -j 11 link); \ + (cd ${NWCHEM_TOP}/src && make -j 21); \ + (cd ${NWCHEM_TOP}/src/util && make -j 21); \ + (cd ${NWCHEM_TOP}/src && make -j 21 link); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 11 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 21 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done @@ -7885,19 +7921,19 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo "CONFIG_LIBS = " >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -9140,7 +9176,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwcutil.a Making libraries in task Compiling task_energy.F... -Compiling task_gradient.F... task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -9181,6 +9216,7 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling task_gradient.F... task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -9199,14 +9235,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling task_optimize.F... Compiling task_freq.F... -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -9215,6 +9243,14 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_optimize.F:160:63: + + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling task_hessian.F... task_hessian.F:246:53: @@ -9318,7 +9354,6 @@ Compiling task_bsse.F... Compiling task_jefftce.F... Compiling task_ncc.F... -Compiling task_rfcf.F... task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -9359,6 +9394,7 @@ 562 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling task_rfcf.F... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -9740,7 +9776,6 @@ Compiling ga_extra.F... Compiling util_test.F... Compiling util_ga_test.F... -Compiling util.c... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -9757,6 +9792,7 @@ 54 | call ga_put(g_a,i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util.c... Compiling util_patch_test.F... util_ga_test.F:1198:35: @@ -10009,7 +10045,6 @@ Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... -Compiling util_poltensor.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -10060,6 +10095,7 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling util_poltensor.F... Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... @@ -10573,6 +10609,18 @@ 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ Compiling pstebz11.c... +pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:223:5: note: 'nhigh' was declared here + 223 | nhigh, numeig, isize, linfo, + | ^~~~~ +pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:224:13: note: 'nlow' was declared here + 224 | iii, m, nlow, me, nn_procs, + | ^~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -10595,18 +10643,6 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:223:5: note: 'nhigh' was declared here - 223 | nhigh, numeig, isize, linfo, - | ^~~~~ -pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:224:13: note: 'nlow' was declared here - 224 | iii, m, nlow, me, nn_procs, - | ^~~~ Compiling inv_it4.c... pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; @@ -10741,7 +10777,6 @@ Compiling cons_utils.F... Compiling cons_springs.F... Compiling cons_rtdb.F... -Compiling cons_data.F... cons.F:564:20: 564 | > mt_int,1,nfa) @@ -10750,6 +10785,7 @@ 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling cons_data.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -10863,6 +10899,7 @@ Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... +Compiling intd_init.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -10887,7 +10924,6 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intd_init.F... Compiling intd_1e3ov.F... intd_init.F:368:50: @@ -10932,6 +10968,7 @@ Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... +Compiling intp_1eke.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -10940,7 +10977,6 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling intp_1eke.F... Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... @@ -11031,6 +11067,7 @@ Making all in auxil Compiling do_chk_sum.F... Compiling intb_chk_sum.F... +Compiling xlmcoeff.F... intb_chk_sum.F:129:21: 72 | if (rtdb_get(rtdb,'intcsum:b2e4cprint',MT_LOG,1,dumm69)) then @@ -11039,7 +11076,6 @@ 129 | & MT_INT,1,int_tmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling xlmcoeff.F... Compiling xlm_norm.F... Compiling int_spcart2.F... Compiling int_norm.F... @@ -11211,6 +11247,44 @@ Making all in texas Compiling abcd.F... Compiling texas_face.F... +texas_face.F:1064:72: + + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) +texas_face.F:1159:19: + + 1159 | common /ganz/ lcore,iov,last,nganz(67) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (760008 vs 12 bytes) +texas_face.F:1757:25: + + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) +texas_face.F:1917:25: + + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) Compiling texas_hf.F... texas_hf.F:436:72: @@ -11462,45 +11536,7 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) -texas_face.F:1159:19: - - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) Compiling big_service.F... -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (760008 vs 12 bytes) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) big_service.F:805:72: 805 | s=zero @@ -11513,6 +11549,7 @@ note: 'zero' was declared here Compiling getmem.F... Compiling amshift.F... +Compiling assemblx.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -11558,8 +11595,6 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -Compiling assemblx.F... -Compiling spec_block.F... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -11865,7 +11900,7 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -Compiling cshneg.f... +Compiling spec_block.F... spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -11956,6 +11991,7 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) +Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... spec_calcint.F:102:72: @@ -12499,6 +12535,7 @@ Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) Compiling missing.f... Compiling texas_stubs.F... +Compiling uniq_pairs.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS @@ -12507,7 +12544,6 @@ :9:0: note: this is the location of the previous definition -Compiling uniq_pairs.F... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -13053,7 +13089,6 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling scf_pstat.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -13110,6 +13145,7 @@ 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.F... movecs_proj.F:181:32: @@ -13286,7 +13322,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf.F... -Compiling rohf_nr_sol.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -13295,6 +13330,7 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... rohf_wrap.F:209:58: @@ -13305,7 +13341,6 @@ 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling rohf_k2cf.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -13354,6 +13389,7 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_k2cf.F... Compiling rohf_precon.F... Compiling rohf_shift.F... Compiling rohf_step.F... @@ -14025,14 +14061,14 @@ Compiling fock_2e_c.F... Compiling fock_scale.F... Compiling fock_densc.F... -Compiling xlm_poles.F... Compiling schwarz_atom.F... -Compiling cheby.F... +Compiling xlm_poles.F... Compiling comp4_ext.F... -Compiling fastj.F... +Compiling cheby.F... Compiling schwarz_sh.F... -Compiling anlfit.F... +Compiling fastj.F... Compiling int2e_file.F... +Compiling anlfit.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -14049,8 +14085,8 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling cart_trans.F... Compiling ao_replicated.F... +Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... solver.F:1030:15: @@ -14098,6 +14134,7 @@ Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... +Compiling potential.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -14114,7 +14151,6 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling potential.F... Compiling sint.F... sint.F:146:72: @@ -14157,7 +14193,6 @@ Compiling gradients.F... Compiling grad_force.F... Compiling grad1.F... -Compiling scf_gradient.F... grad_force.F:252:63: 226 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then @@ -14166,6 +14201,7 @@ 252 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling scf_gradient.F... Compiling grad_dens.F... Compiling grad_inp.F... grad_inp.F:45:62: @@ -14186,7 +14222,6 @@ Making libraries in moints Compiling atwtest.F... Compiling direct_mp2.F... -Compiling mointdriver.F... direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -14195,7 +14230,7 @@ 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling moints_1e.F... +Compiling mointdriver.F... mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) @@ -14204,6 +14239,7 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling moints_1e.F... Compiling moints_dbg.F... Compiling moints_gsh1.F... Compiling moints_mem.F... @@ -14217,7 +14253,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling moints_stats.F... -Compiling moints_full.F... moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -14250,6 +14285,7 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling moints_full.F... Compiling sifs0.F... moints_full.F:886:42: @@ -14431,6 +14467,7 @@ Making all in input_dft Compiling dft_inpana.F... Compiling dft_rdinput.F... +Compiling dft_input.F... dft_inpana.F:1087:28: 1069 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -14447,7 +14484,6 @@ 1108 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling dft_input.F... dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -15200,6 +15236,7 @@ Compiling getv_exchZ.F... Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -15207,7 +15244,6 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... @@ -15235,6 +15271,7 @@ Compiling dft_mem3c.F... Compiling dft_fitcd.F... Compiling dft_fitvc.F... +Compiling dft_genspm.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) @@ -15251,7 +15288,6 @@ 202 | call ycopy(nbf_cd,0.D0,0,dbl_mb(iTcgtf),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... Compiling dft_getvc.F... @@ -15294,7 +15330,6 @@ | ^~~~~~ Compiling xc_eval_basis.F... Compiling a_dist.F... -Compiling eumac.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -15303,6 +15338,7 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... Compiling setACmat.F... @@ -15327,6 +15363,7 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_fd.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -15337,7 +15374,6 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... @@ -15817,7 +15853,6 @@ | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling dftg_gridv0.F... -Compiling dftg_gridv0b.F... dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -15836,7 +15871,7 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -Compiling dftg_griddo.F... +Compiling dftg_gridv0b.F... dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -15853,8 +15888,8 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling dftg_griddo.F... Compiling dftg_cdfit.F... -Compiling dftg_quadv0b.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -15870,6 +15905,7 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... dftg_grad2.F:35:45: @@ -16125,7 +16161,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling tddft_prod_v.F... -Compiling tddft_basis.F... tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -16134,6 +16169,7 @@ 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling tddft_basis.F... tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -16265,7 +16301,6 @@ 823 | call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_grad_1e.F... tddft_grad_compute_g.F:850:39: 587 | & g_d, dum, dum, g_rhs_xc, calc_type, @@ -16282,6 +16317,7 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_grad_1e.F... Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... @@ -16316,7 +16352,6 @@ Compiling dft_zora_utils.F... Compiling dft_zora_utils_so.F... Compiling dft_zora_rhos.F... -Compiling dft_zora_rhos_so.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -16325,7 +16360,7 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling gridNuclearPotential.F... +Compiling dft_zora_rhos_so.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -16333,6 +16368,7 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling gridNuclearPotential.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -16351,7 +16387,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... -Compiling grid_moments.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -16408,6 +16443,7 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). +Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... @@ -16417,7 +16453,6 @@ Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -16434,6 +16469,7 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling zora_getv_EPR.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -16449,8 +16485,6 @@ Compiling zora_getv_sf.F... Compiling zora_getv_so.F... Compiling calc_EFG.F... -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -16467,6 +16501,7 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling calc_zora_sf.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -16483,6 +16518,7 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling calc_zora_so.F... Compiling calc_zora_facs.F... Compiling get_ints_zora.F... Compiling zora_recalc.F... @@ -16549,7 +16585,6 @@ | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling zmat_diag.F... -Compiling zmat_inv.F... matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") @@ -16598,6 +16633,7 @@ 920 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) +Compiling zmat_inv.F... zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -16659,7 +16695,14 @@ Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... Compiling rt_tddft_movecs_import.F... -Compiling rt_tddft_moocc.F... +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -16725,14 +16768,7 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_moocc.F... Compiling rt_tddft_atpoint.F... rt_tddft_movecs_import.F:330:72: @@ -16850,7 +16886,6 @@ Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... -Compiling rt_tddft_zora_scale.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -16879,26 +16914,10 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -Compiling rt_tddft_mocap.F... rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -16919,6 +16938,23 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_restart.F:240:29: + + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 2 +...... + 240 | call ga_brdcst(100002, tt_in, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_calc_dip_contribs.F:207:25: @@ -17486,7 +17522,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling lbfgs-b.F... -Compiling lbfgs-b_driver.F... lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -17564,6 +17599,7 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling lbfgs-b_driver.F... lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) @@ -18053,7 +18089,6 @@ Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... Compiling ccsd.F... -Compiling ccsd_aux.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -18189,8 +18224,8 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_aux.F... Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -18199,6 +18234,7 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling ccsd_iterdrv2.F... Compiling ccsd_mktask.F... ccsd_iterdrv2.F:173:60: @@ -18344,7 +18380,6 @@ Compiling vib_vib.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... -Compiling vib_zmatin.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -18353,6 +18388,7 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... vib_istep.F:252:33: @@ -18457,7 +18493,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mcscf_fcore.F... Compiling mcscf_fock.F... -Compiling mcscf_hdiag.F... mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -18530,6 +18565,7 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... mcscf_fock.F:576:40: @@ -18602,7 +18638,6 @@ Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... -Compiling pre_check.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -18611,6 +18646,7 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... @@ -18971,12 +19007,12 @@ Compiling nucdd_calc.F... Compiling oned_calc.F... Compiling onedd_cont.F... -Compiling get_wdens.F... Compiling xc_cpks_coeff.F... +Compiling get_wdens.F... Compiling xc_exit_index.F... Compiling onedd_calc.F... -Compiling hess_dipder.F... Compiling xc_init_index.F... +Compiling hess_dipder.F... Compiling xc_nucder_gen.F... Compiling twodd_cont.F... xc_nucder_gen.F:26:43: @@ -18989,8 +19025,8 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling twodd_coul_ex.F... Compiling dft_3dacc.F... +Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... shell_fock_build.F:851:26: @@ -19032,11 +19068,11 @@ Compiling hess_wrt.F... Compiling hess_restart.F... Compiling hess_hssout.F... -Compiling hess_print.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.a ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.a +Compiling hess_print.F... Compiling hess_tidy.F... hess_tidy.F:77:59: @@ -19577,23 +19613,23 @@ Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... -mp2_pijab_uhf.F:109:55: +mp2_back_transform.F:377:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling mp2_wijab_uhf.F... -mp2_back_transform.F:377:55: +mp2_pijab_uhf.F:109:55: - 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling mp2_wijab_uhf.F... mp2_wijab_uhf.F:102:55: 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -19702,6 +19738,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hnd_elpmap.F... +Compiling hnd_eldmap.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -19710,7 +19747,7 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling hnd_eldmap.F... +Compiling hnd_elpiso.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -19751,7 +19788,6 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_elpiso.F... Compiling hnd_spind.F... hnd_spind.F:214:59: @@ -19766,6 +19802,14 @@ Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -19782,14 +19826,6 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -19838,7 +19874,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling giaofock.F... Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19855,21 +19890,12 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_hyperfine_zora.F... Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... -Compiling hnd_spinspin.F... -hnd_spinspin.F:299:54: - - 291 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 299 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling hnd_sdfc.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -19894,8 +19920,7 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_psoten.F... -Compiling hnd_dsoten.F... +Compiling hnd_spinspin.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -19920,9 +19945,19 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_sdfc.F... +hnd_spinspin.F:299:54: + + 291 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 299 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19939,7 +19974,7 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_mpole_1ega.F... +Compiling aoresponse_driver_new.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19948,16 +19983,8 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling int_mpole_1ega.F... Compiling aoresponse.F... -Compiling aoresponse_beta.F... -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -20006,6 +20033,15 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse_beta.F... +aoresponse.F:636:58: + + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling aor_write_roadata.F... aoresponse_beta.F:568:58: @@ -20025,7 +20061,6 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling aor_r1_tensor.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -20034,6 +20069,7 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling aor_r1_tensor.F... Compiling aor_r1_tensor_giao.F... Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... @@ -20047,7 +20083,6 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling get_vecB1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -20056,6 +20091,7 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling get_vecB1.F... Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... @@ -20111,6 +20147,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling raman.F... +Compiling waimfile.F... giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -20119,7 +20156,6 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling waimfile.F... Compiling hnd_eldmap_grid.F... waimfile.F:618:61: @@ -20129,6 +20165,16 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +hnd_eldmap_grid.F:111:35: + + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 111 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling prop_moldenfile.F... +Compiling prop_grid.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -20145,16 +20191,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -hnd_eldmap_grid.F:111:35: - - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 111 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling prop_moldenfile.F... -Compiling prop_grid.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -20187,6 +20223,7 @@ Making libraries in solvation Compiling mnsol_mem.F... Compiling mnsol_interface.F... +Compiling mnsol.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -20195,7 +20232,6 @@ 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling mnsol.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -20323,6 +20359,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling grad_hnd_cos.F... +Compiling hnd_cosmo_lib.F... grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -20331,8 +20368,8 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... +Compiling cosmo_thomson.F... hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -20373,7 +20410,6 @@ 1280 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cosmo_thomson.F... hnd_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -20390,7 +20426,6 @@ USE_OPENMP undefined USE_OPENMP undefined Compiling nwpw_input.F... -Compiling nwpw_default.F... nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -20431,6 +20466,7 @@ 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling nwpw_default.F... nwpw_default.F:165:54: 151 | > frac_coord) @@ -20887,7 +20923,92 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... -Compiling hilbert.c... +D3dBs-new.F:41:62: + + 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 2 +...... + 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:62: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:64: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:573:72: + + 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:582:72: + + 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:641:72: + + 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:647:72: + + 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:673:31: + + 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) + | 2 +...... + 673 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:686:31: + + 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) + | 2 +...... + 686 | call scfftb(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:852:72: + + 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:956:72: + + 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:1015:31: + + 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) + | 2 +...... + 1015 | call srfftf(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:1028:31: + + 879 | > scpl_mb(tmpy(1,nb)+offset)) + | 2 +...... + 1028 | call scfftf(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -20974,97 +21095,11 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling hilbert.c... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] 137 | int start,direction; | ^~~~~~~~~ -D3dBs-new.F:41:62: - - 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 2 -...... - 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:62: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:64: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:573:72: - - 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:582:72: - - 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:641:72: - - 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:647:72: - - 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:673:31: - - 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) - | 2 -...... - 673 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:686:31: - - 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) - | 2 -...... - 686 | call scfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:852:72: - - 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:956:72: - - 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:1015:31: - - 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) - | 2 -...... - 1015 | call srfftf(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:1028:31: - - 879 | > scpl_mb(tmpy(1,nb)+offset)) - | 2 -...... - 1028 | call scfftf(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -Compiling hcurve.c... hilbert.c: In function 'hilbert_dir': hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] 280 | return direction; @@ -21072,6 +21107,7 @@ hilbert.c:162:9: note: 'direction' was declared here 162 | int direction,parent_direction, | ^~~~~~~~~ +Compiling hcurve.c... Compiling olist.c... Compiling trans.F... Compiling D3dB_pfft.F... @@ -22406,7 +22442,6 @@ Compiling pack.F... Compiling cloak.F... Compiling cram.F... -Compiling balance.F... pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -22438,6 +22473,7 @@ 758 | call icopy(nfft3d,0,0,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling balance.F... balance.F:483:24: 416 | > A(indx), @@ -22473,7 +22509,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling G_init.F... Compiling c_G_init.F... -Compiling strfac.F... cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -22536,6 +22571,7 @@ 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling strfac.F... Compiling cstrfac.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o @@ -23226,7 +23262,6 @@ paw_basis.c:1217:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling paw_vosko.c... paw_basis.c: In function 'paw_print_basis_test_to_file': paw_basis.c:1299:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -23237,6 +23272,7 @@ paw_basis.c:1299:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_vosko.c... Compiling paw_hartree.c... Compiling paw_core.c... Compiling paw_comp_charge.c... @@ -23276,7 +23312,6 @@ Compiling kerker_G.F... Compiling nwpw_gaunt.F... Compiling cpmd_properties.F... -Compiling nwpw_compcharge.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -23285,6 +23320,7 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling nwpw_compcharge.F... Compiling nwpw_rdf.F... Compiling nwpw_gintegrals3.F... Compiling pair_dist.F... @@ -23324,12 +23360,12 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -Compiling nwpw_GaussBessel.F... Compiling matrix.f... -Compiling nwpw_WGaussian.F... +Compiling nwpw_GaussBessel.F... Compiling simp.F... -Compiling nwpw_gauss_weights.F... +Compiling nwpw_WGaussian.F... Compiling is_sORd.F... +Compiling nwpw_gauss_weights.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... Compiling getfilling.F... @@ -23425,6 +23461,14 @@ Compiling task_paulsmatrix.F... Compiling nwpw_cosmo.F... Compiling nwpw_born.F... +nwpw_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -23489,14 +23533,6 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -nwpw_born.F:156:60: - - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 -...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling nwpw_cdft.F... nwpw_cdft.F:65:32: @@ -23703,7 +23739,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a Making all in MetaDynamics Compiling metadynamics_input.F... -Compiling metadynamics_aux.F... metadynamics_input.F:272:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -23832,6 +23867,7 @@ 694 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling metadynamics_aux.F... metadynamics_input.F:696:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -24964,11 +25000,6 @@ Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... -nwpwxc_vdw3c.F:3035:31: - - 3035 | subroutine nwpwxc_split(str,delims,before,sep) - | 1 -Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' nwpwxc_vdw3b.F:1333:6: 1333 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) @@ -24981,6 +25012,12 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +nwpwxc_vdw3c.F:3035:31: + + 3035 | subroutine nwpwxc_split(str,delims,before,sep) + | 1 +Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' +Compiling nwpwxc_x_b97.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -25061,7 +25098,6 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; @@ -25234,7 +25270,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling psi_read.F... -Compiling psi_write.F... psi_read.F:93:25: 92 | call iread(5,version,1) @@ -25362,6 +25397,7 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_write.F... psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -25541,70 +25577,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_read_filename.F... -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: - - 75 | call iread(5,version,1) - | 2 -...... - 79 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: - - 75 | call iread(5,version,1) - | 2 -...... - 235 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: - - 75 | call iread(5,version,1) - | 2 -...... - 238 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:265:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -25856,6 +25828,53 @@ 12018 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_read_filename.F:76:22: + + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:79:22: + + 75 | call iread(5,version,1) + | 2 +...... + 79 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:87:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 86 | msglen = 3 + 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:93:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:235:25: + + 75 | call iread(5,version,1) + | 2 +...... + 235 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:238:25: + + 75 | call iread(5,version,1) + | 2 +...... + 238 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi.F:12018:51: 3094 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) @@ -25864,8 +25883,24 @@ 12018 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_read_filename.F:259:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:265:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling polarizability.F... Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... psi.F:10902:72: 10902 | return @@ -25876,6 +25911,7 @@ 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here +Compiling rho_symmetrizer.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a @@ -26083,7 +26119,6 @@ Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... -Compiling pbe96.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -26092,6 +26127,7 @@ 163 | > dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pbe96.f... nwpw_meta_gga.F:290:36: 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) @@ -26563,7 +26599,6 @@ 4401 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,b_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psp_U.F... psp.F:4423:40: 4340 | call dread(5,unita,9) @@ -26785,6 +26820,7 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +Compiling psp_U.F... paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -28487,7 +28523,6 @@ Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... -Compiling runsocket.F... pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) @@ -28496,6 +28531,7 @@ 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling runsocket.F... runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -28671,7 +28707,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgmdv5.F... -Compiling mmmdv1.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28704,6 +28739,7 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mmmdv1.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -30238,7 +30274,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling paw_cpmd.F... -Compiling paw_inner_loop.F... paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -30255,6 +30290,7 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling paw_inner_loop.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -31464,7 +31500,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsp_stress.F... cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -31617,6 +31652,7 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling cpsp_stress.F... cpsp_stress.F:587:22: 586 | call iread(5,version,1) @@ -31856,7 +31892,6 @@ Compiling cpsi.F... Compiling c_geodesic.F... Compiling c_geodesic2.F... -Compiling cpsi_lmbda.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -31899,6 +31934,7 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here +Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... cpsi_lmbda2.F:79:72: @@ -31929,6 +31965,35 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling cpsi_spin2.F... +cpsi.F:1431:72: + + 1431 | call c_electron_run00(nb,psi2_tag) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +cpsi.F:4070:33: + + 203 | > dbl_mb(rho1(1)),1) + | 2 +...... + 4070 | call ycopy(2*isize,0.0d0,0,H,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsi.F:4247:45: + + 4155 | call K1dB_Vector_SumAll(2*isize,H) + | 2 +...... + 4247 | call K1dB_Vector_SumAll(ne(1)+ne(2),dbl_mb(tmp(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +cpsi.F:4325:50: + + 3204 | > mt_log,1,psi_nogrid)) + | 2 +...... + 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -32133,35 +32198,6 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi.F:1431:72: - - 1431 | call c_electron_run00(nb,psi2_tag) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -cpsi.F:4070:33: - - 203 | > dbl_mb(rho1(1)),1) - | 2 -...... - 4070 | call ycopy(2*isize,0.0d0,0,H,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi.F:4247:45: - - 4155 | call K1dB_Vector_SumAll(2*isize,H) - | 2 -...... - 4247 | call K1dB_Vector_SumAll(ne(1)+ne(2),dbl_mb(tmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi.F:4325:50: - - 3204 | > mt_log,1,psi_nogrid)) - | 2 -...... - 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling cpsi_write.F... cpsi_write.F:108:26: @@ -33675,13 +33711,13 @@ 37 | Py_DEPRECATED(3.11) PyAPI_FUNC(void) Py_SetProgramName(const wchar_t *); | ^~~~~~~~~~~~~~~~~ Compiling nw_inp_from_string.c... +nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] + 1800 | static PyObject* error_out(PyObject *m) { + | ^~~~~~~~~ nw_inp_from_string.c: In function 'nw_inp_from_string': nw_inp_from_string.c:33:10: warning: unused variable 'fstring' [-Wunused-variable] 33 | char fstring[255]; | ^~~~~~~ -nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] - 1800 | static PyObject* error_out(PyObject *m) { - | ^~~~~~~~~ Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpython.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpython.a python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpython.a @@ -33793,7 +33829,6 @@ Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... -Compiling md_main.F... md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) @@ -33865,9 +33900,8 @@ 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling md_main.F... Compiling md_finish.F... -Compiling prp_init.F... -Compiling prp_main.F... md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -33968,6 +34002,8 @@ 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling prp_init.F... +Compiling prp_main.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwmd.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwmd.a nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwmd.a @@ -33986,15 +34022,6 @@ Compiling cf_main.F... Compiling cf_pairs.F... Compiling cf_pbc.F... -Compiling cf_rdgeom.F... -cf_rdgeom.F:162:28: - - 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) - | 2 -...... - 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -34019,10 +34046,18 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_rdgeom.F... +cf_rdgeom.F:162:28: + + 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) + | 2 +...... + 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... -Compiling cf_uhop.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -34039,6 +34074,7 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... @@ -34543,7 +34579,6 @@ Compiling qmmm.F... Compiling task_qmmm_gradient.F... Compiling mm_interface.F... -Compiling qmmm_link.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -34568,21 +34603,9 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... -qmmm_lbfgsb.F:112:56: - - 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 2 -...... - 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmmm_lbfgsb.F:322:72: - - 322 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -34604,6 +34627,19 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +qmmm_lbfgsb.F:112:56: + + 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 2 +...... + 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +qmmm_lbfgsb.F:322:72: + + 322 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... Compiling qmmm_main.F... @@ -34625,16 +34661,6 @@ 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling qmmm_esp.F... -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling qmmm_cons.F... task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -34651,6 +34677,16 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +qmmm_bq.F:66:34: + + 42 | > mt_dbl,3*n,c)) + | 2 +...... + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling qmmm_esp.F... +Compiling qmmm_cons.F... Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... qmmm_esp.F:182:36: @@ -34670,7 +34706,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling task_qmmm_optimize.F... -Compiling task_qmmm_dynamics.F... qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -34679,6 +34714,7 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... task_qmmm_dynamics.F:110:28: @@ -34696,16 +34732,6 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling mm_utils.F... -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling qmmm_input.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -34779,6 +34805,7 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_utils.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -34869,6 +34896,14 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_output.F:70:43: + + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -34893,28 +34928,6 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmmm_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -qmmm_input.F:627:28: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(4)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -Compiling qmmm_pes.F... qmmm_geom.F:703:28: 703 | > 0, @@ -34949,6 +34962,29 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) +Compiling qmmm_input.F... +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(4)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +Compiling qmmm_pes.F... qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -35158,7 +35194,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling qmd_start.F... -Compiling task_qmd.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35189,6 +35224,7 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... @@ -35598,7 +35634,6 @@ | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -35622,6 +35657,7 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_namd_init.F... qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -35710,7 +35746,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libqmd.a Making libraries in etrans Compiling et_calc.F... -Compiling et_calc_fmo.F... et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then @@ -35719,6 +35754,7 @@ 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... et_input.F:51:60: @@ -35976,8 +36012,8 @@ Compiling tce_ao2e.F... Compiling tce_filename.F... Compiling createfile.F... -Making all in diis Compiling deletefile.F... +Making all in diis Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... @@ -35990,52 +36026,52 @@ Compiling hbar.F... Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... -Compiling tce_diis.F... Compiling tce_mo2e_offset.F... -Compiling tce_diis_init.F... +Compiling tce_diis.F... Compiling tce_e_offset.F... -Compiling tce_diis_switch.F... +Compiling tce_diis_init.F... Compiling tce_guess_t1.F... -Compiling tce_diis_tidy.F... +Compiling tce_diis_switch.F... Compiling tce_guess_t2.F... -Compiling tce_jacobi_t1.F... +Compiling tce_diis_tidy.F... Compiling tce_zero.F... -Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t1.F... Compiling tce_print_x1.F... -Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t2.F... Compiling tce_print_x2.F... -Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_t3.F... Compiling tce_residual_t1.F... -Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_t4.F... Compiling tce_residual_t2.F... -Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l1.F... Compiling tce_residual_t3.F... -Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l2.F... Compiling tce_residual_t4.F... -Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_l3.F... Compiling ma_pack.F... -Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_l4.F... Compiling sf_print.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x1.F... Compiling ma_print_compact.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x2.F... Compiling ma_scale.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_x3.F... Compiling copyfile.F... -Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_x4.F... Compiling ddotfile.F... -Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y1.F... Compiling daxfile.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y2.F... Compiling daxpyfile.F... -Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_y3.F... Compiling dscalfile.F... -Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_y4.F... Compiling tce_aod1.F... -Compiling tce_jacobi_x3a.F... +Compiling tce_jacobi_t3a.F... Compiling tce_nud1.F... -Compiling t2_2_y2.F... +Compiling tce_jacobi_x3a.F... Compiling tce_mod1.F... +Compiling t2_2_y2.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... @@ -36052,13 +36088,13 @@ Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a -Making all in diis2 -Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... +Making all in diis2 Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... @@ -36070,24 +36106,23 @@ Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... -Compiling tce_diis2.F... Compiling tce_restricted.F... -Compiling tce_jacobi_tr1.F... Compiling tce_hash.F... -Compiling tce_jacobi_tr2.F... +Compiling tce_diis2.F... Compiling get_hash_block.F... -Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr1.F... Compiling put_hash_block.F... -Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_tr2.F... Compiling add_hash_block.F... -Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_tr3.F... Compiling tce_residual_t3a.F... -Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_tr4.F... Compiling tce_t3a_offset.F... -Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr1.F... Compiling tce_x3a_offset.F... -Compiling tce_jacobi_lr4.F... +Compiling tce_jacobi_lr2.F... Compiling tce_cholesky.F... +Compiling tce_jacobi_lr3.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -36097,6 +36132,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_ao2e_cholesky.F... +Compiling tce_jacobi_lr4.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... @@ -36106,12 +36142,12 @@ Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... +Compiling atpart_nalength.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a -Making all in gradients -Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... +Making all in gradients Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... @@ -36123,8 +36159,10 @@ Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... -Compiling tce_gradient.F... Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_pp.F... +Compiling tce_gradient.F... +Compiling ao_rdm_write.F... Compiling ccsd_energy.F... tce_gradient.F:325:54: @@ -36142,24 +36180,20 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling get_mo_rdm_pp.F... -Compiling ccsd_left.F... -Compiling ccsd_gradient.F... -Compiling ao_rdm_write.F... -Compiling ccsd_1pdm_hh_mo.F... Compiling tce_prop_start.F... +Compiling ccsd_left.F... Compiling tce_property.F... -Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_gradient.F... Compiling tce_diagnose_t1.F... -Compiling ccsd_1pdm_hp_mo.F... +Compiling ccsd_1pdm_hh_mo.F... Compiling tce_fourindex_driver.F... -Compiling ccsd_1pdm_ph_mo.F... +Compiling ccsd_1pdm_pp_mo.F... Compiling tce_fock_create.F... -Compiling ccsd_2pdm_hhhh_mo.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_multipole_create.F... -Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling tce_reference_check.F... +Compiling ccsd_2pdm_hhhh_mo.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -36168,116 +36202,117 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_fourindex_cleanup.F... +Compiling ccsd_2pdm_hhhp_mo.F... Compiling tce_fock_destroy.F... -Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_multipole_destroy.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_create_t1.F... -Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_create_t2.F... -Compiling ccsd_2pdm_pphp_mo.F... -Compiling ccsd_2pdm_pppp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_create_t3.F... -Compiling zvec_x_a_a.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_create_t4.F... -Compiling zvec_x_a_b_a.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling tce_create_x1.F... -Compiling zvec_x_a_b_b.F... +Compiling ccsd_2pdm_pppp_mo.F... Compiling tce_create_x2.F... +Compiling zvec_x_a_a.F... Compiling tce_create_x3.F... -Compiling zvec_x_a_c_a.F... +Compiling zvec_x_a_b_a.F... Compiling tce_create_x4.F... -Compiling zvec_x_a_c_b.F... +Compiling zvec_x_a_b_b.F... Compiling tce_create_y1.F... -Compiling zvec_x_a_d.F... +Compiling zvec_x_a_c_a.F... Compiling tce_create_y2.F... -Compiling zvec_x_a_e_a.F... +Compiling zvec_x_a_c_b.F... Compiling tce_create_y3.F... -Compiling zvec_x_a_e_b.F... +Compiling zvec_x_a_d.F... Compiling tce_create_y4.F... -Compiling zvec_x_a_f_a.F... +Compiling zvec_x_a_e_a.F... Compiling tce_clone_x1.F... -Compiling zvec_x_a_f_b.F... +Compiling zvec_x_a_e_b.F... Compiling tce_clone_x2.F... -Compiling zvec_x_b_a_a.F... +Compiling zvec_x_a_f_a.F... Compiling tce_clone_x3.F... -Compiling zvec_x_b_a_b.F... +Compiling zvec_x_a_f_b.F... Compiling tce_clone_x4.F... -Compiling zvec_x_b_b_a.F... +Compiling zvec_x_b_a_a.F... Compiling tce_clone_y1.F... -Compiling zvec_x_b_b_b.F... +Compiling zvec_x_b_a_b.F... Compiling tce_clone_y2.F... -Compiling zvec_x_b_c.F... +Compiling zvec_x_b_b_a.F... Compiling tce_clone_y3.F... -Compiling zvec_x_b_d_a.F... +Compiling zvec_x_b_b_b.F... Compiling tce_clone_y4.F... -Compiling zvec_x_b_d_b.F... +Compiling zvec_x_b_c.F... Compiling tce_t1_offset_new.F... -Compiling zvec_x_b_e_a.F... +Compiling zvec_x_b_d_a.F... Compiling tce_t2_offset_new.F... -Compiling zvec_x_b_e_b.F... +Compiling zvec_x_b_d_b.F... Compiling tce_t3_offset_new.F... -Compiling zvec_x_b_f.F... +Compiling zvec_x_b_e_a.F... Compiling tce_t4_offset_new.F... -Compiling zvec_x_c_a.F... +Compiling zvec_x_b_e_b.F... Compiling tce_x1_offset_new.F... -Compiling zvec_x_c_b.F... +Compiling zvec_x_b_f.F... Compiling tce_x2_offset_new.F... -Compiling ccsd_zvec.F... +Compiling zvec_x_c_a.F... Compiling tce_x3_offset_new.F... -Compiling wdm_hh_mo_a.F... +Compiling zvec_x_c_b.F... Compiling tce_x4_offset_new.F... -Compiling wdm_hh_mo_b_a_a.F... +Compiling ccsd_zvec.F... Compiling tce_y1_offset_new.F... -Compiling wdm_hh_mo_b_a_b.F... +Compiling wdm_hh_mo_a.F... Compiling tce_y2_offset_new.F... -Compiling wdm_hh_mo_b_b_a.F... +Compiling wdm_hh_mo_b_a_a.F... Compiling tce_y3_offset_new.F... -Compiling wdm_hh_mo_b_b_b.F... +Compiling wdm_hh_mo_b_a_b.F... Compiling tce_y4_offset_new.F... -Compiling wdm_hh_mo_c_a.F... +Compiling wdm_hh_mo_b_b_a.F... Compiling tce_ccsd_driver.F... -Compiling wdm_hh_mo_c_b_a.F... +Compiling wdm_hh_mo_b_b_b.F... Compiling tce_ccsdt_driver.F... -Compiling wdm_hh_mo_c_b_b.F... +Compiling wdm_hh_mo_c_a.F... Compiling tce_ccsdtq_driver.F... -Compiling wdm_hh_mo_c_c_a.F... +Compiling wdm_hh_mo_c_b_a.F... Compiling tce_ccsd_perturbative.F... -Compiling wdm_hh_mo_c_c_b.F... +Compiling wdm_hh_mo_c_b_b.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling wdm_hh_mo_c_d.F... +Compiling wdm_hh_mo_c_c_a.F... Compiling tce_ccsd_lambda_driver.F... -Compiling wdm_hh_mo_c_e_a.F... +Compiling wdm_hh_mo_c_c_b.F... Compiling tce_ccsdt_lambda_driver.F... -Compiling wdm_hh_mo_c_e_b.F... +Compiling wdm_hh_mo_c_d.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling wdm_hh_mo_c_f_a.F... +Compiling wdm_hh_mo_c_e_a.F... Compiling tce_ccsd_response_driver.F... -Compiling wdm_hh_mo_c_f_b.F... +Compiling wdm_hh_mo_c_e_b.F... Compiling tce_ccsdt_response_driver.F... -Compiling wdm_hh_mo_d.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling tce_ccsdtq_response_driver.F... -Compiling wdm_hp_mo_a.F... +Compiling wdm_hh_mo_c_f_b.F... Compiling tce_ccsd_symm_polar.F... -Compiling wdm_hp_mo_b_a_a.F... +Compiling wdm_hh_mo_d.F... Compiling tce_ccsdt_symm_polar.F... -Compiling wdm_hp_mo_b_a_b.F... +Compiling wdm_hp_mo_a.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling wdm_hp_mo_b_b_a.F... +Compiling wdm_hp_mo_b_a_a.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling wdm_hp_mo_b_b_b.F... +Compiling wdm_hp_mo_b_a_b.F... Compiling tce_ccsd_asym_polar.F... -Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_b_a.F... Compiling tce_ccsd_hyperpolar.F... -Compiling wdm_hp_mo_b_d_a.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling tce_ao2e_new.F... -Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_c.F... Compiling tce_mo2e_new.F... -Compiling wdm_hp_mo_b_e_a.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling tce_tile_new.F... -Compiling wdm_hp_mo_b_e_b.F... +Compiling wdm_hp_mo_b_d_b.F... +Compiling tce_init_new.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -36286,8 +36321,7 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_init_new.F... -Compiling wdm_hp_mo_b_f.F... +Compiling wdm_hp_mo_b_e_a.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... tce_init_new.F:121:51: @@ -36329,53 +36363,52 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling wdm_hp_mo_c.F... +Compiling wdm_hp_mo_b_e_b.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -Compiling wdm_pp_mo_a.F... +Compiling wdm_hp_mo_b_f.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling wdm_pp_mo_b_a_a.F... +Compiling wdm_hp_mo_c.F... Compiling tce_ao2e_disk.F... -Compiling wdm_pp_mo_b_a_b.F... +Compiling wdm_pp_mo_a.F... Compiling tce_mo2e_disk.F... -Compiling wdm_pp_mo_b_b_a.F... +Compiling wdm_pp_mo_b_a_a.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling wdm_pp_mo_b_b_b.F... +Compiling wdm_pp_mo_b_a_b.F... Compiling tce_mo2e_incore_2eorb.F... -Compiling wdm_pp_mo_b_c.F... +Compiling wdm_pp_mo_b_b_a.F... Compiling tce_mo2e_incore_2eorb_split.F... -Compiling wdm_pp_mo_b_d_a.F... +Compiling wdm_pp_mo_b_b_b.F... Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling wdm_pp_mo_b_c.F... Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling wdm_pp_mo_b_d_b.F... +Compiling wdm_pp_mo_b_d_a.F... Compiling tce_mo2e_2emet3.F... -Compiling wdm_pp_mo_b_e_a.F... -Compiling wdm_pp_mo_b_e_b.F... -Compiling wdm_pp_mo_b_f.F... +Compiling wdm_pp_mo_b_d_b.F... Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_grad_tidy.F... -Compiling tce_ccsd_1prdm.F... +Compiling wdm_pp_mo_b_e_a.F... Compiling tce_mo2e_2emet4.F... -Compiling tce_dens_hhhh_offset.F... +Compiling wdm_pp_mo_b_e_b.F... Compiling tce_mo2e_2emet4_n5.F... -Compiling tce_dens_hhhp_offset.F... +Compiling wdm_pp_mo_b_f.F... Compiling get_hash_block_ma.F... -Compiling tce_dens_hhpp_offset.F... +Compiling tce_grad_tidy.F... Compiling ccsd_energy_loc.F... -Compiling tce_dens_hphh_offset.F... +Compiling tce_ccsd_1prdm.F... Compiling cc2_energy.F... -Compiling tce_dens_hphp_offset.F... +Compiling tce_dens_hhhh_offset.F... Compiling ccsd_lambda.F... -Compiling tce_dens_hppp_offset.F... +Compiling tce_dens_hhhp_offset.F... Compiling ccsd_lr_alpha.F... -Compiling tce_dens_pphh_offset.F... +Compiling tce_dens_hhpp_offset.F... Compiling ccsd_qr_beta.F... -Compiling tce_dens_pphp_offset.F... +Compiling tce_dens_hphh_offset.F... Compiling tce_dgeev.F... -Compiling tce_dens_pppp_offset.F... +Compiling tce_dens_hphp_offset.F... Compiling tce_schmidt.F... -Compiling tce_zvec_x1_offset.F... +Compiling tce_dens_hppp_offset.F... Compiling tensor_read_write.F... -Compiling tce_2pdm_offset.F... +Compiling tce_dens_pphh_offset.F... +Compiling tce_diis_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -36392,34 +36425,37 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_diis_act.F... -Compiling put_2pdm_hhhh.F... +Compiling tce_dens_pphp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling put_2pdm_hhhp.F... +Compiling tce_dens_pppp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling put_2pdm_hhpp.F... +Compiling tce_zvec_x1_offset.F... Compiling tce_t2a_offset.F... -Compiling put_2pdm_hphh.F... +Compiling tce_2pdm_offset.F... Compiling tce_x2a_offset.F... -Compiling put_2pdm_hphp.F... +Compiling put_2pdm_hhhh.F... Compiling new_ga4ind_N5.F... -Compiling put_2pdm_hppp.F... +Compiling put_2pdm_hhhp.F... Compiling new4ind_N5_osu.F... -Compiling put_2pdm_pphh.F... +Compiling put_2pdm_hhpp.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling put_2pdm_pphp.F... +Compiling put_2pdm_hphh.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling put_2pdm_hphp.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling put_2pdm_pppp.F... Compiling tce_eom_xguess.F... -Compiling tce_1pdm_offset.F... +Compiling put_2pdm_hppp.F... Compiling tce_eom_yguess.F... -Compiling put_1pdm_hh.F... +Compiling put_2pdm_pphh.F... Compiling ma_transpose.F... +Compiling put_2pdm_pphp.F... +Compiling put_2pdm_pppp.F... +Compiling tce_1pdm_offset.F... +Compiling put_1pdm_hh.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... @@ -36589,7 +36625,6 @@ | ^ note: 'k_right' declared here Compiling ccsdt2_q_left.F... -Compiling ccsdt2_q_right.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -36600,6 +36635,7 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... @@ -36623,6 +36659,9 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_t_6dts.F... +Compiling ccsd_t_singles_l_6dts.F... +Compiling ccsd_t_doubles_l_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36643,9 +36682,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... @@ -36662,7 +36698,6 @@ Compiling c2_c2.F... Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... -Compiling t2t12.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36673,11 +36708,6 @@ 83 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_gr.F:143:72: - - 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' is used uninitialized [-Wuninitialized] cr_eomccsd_t.F:279:72: 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36688,6 +36718,12 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling t2t12.F... +cr_eomccsd_t_gr.F:143:72: + + 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right1' is used uninitialized [-Wuninitialized] cr_eomccsd_t_gr.F:64:22: 64 | integer k_right1,l_right1 !r0*M3(T1,T2) @@ -38433,12 +38469,12 @@ Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... -Compiling mr_ccsd_e.F... Compiling tce_mrcc_diis_init.F... -Compiling mr_ccsd_t1.F... +Compiling mr_ccsd_e.F... Compiling tce_mrcc_heff.F... -Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_t1.F... Compiling tce_mrcc_diis.F... +Compiling mr_ccsd_t2.F... Compiling mr_ccsd_dcl.F... Compiling tce_mrcc_jacobi_t1.F... tce_mrcc_heff.F:1274:58: @@ -38460,10 +38496,10 @@ Compiling T2_C2_1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... Compiling tce_mrcc_gacp.F... -Compiling T2_pg_C2.F... +Compiling T2_pg_C2_1.F... Compiling tce_mrcc_daxfile.F... +Compiling T2_pg_C2.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... @@ -38538,7 +38574,6 @@ Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... -Compiling mm_geom.F... mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -38565,8 +38600,8 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_geom.F... Compiling mm_vdw_coords.F... -Compiling mm_bq.F... mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -38585,12 +38620,12 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_bq.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_neb.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, @@ -38606,6 +38641,7 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_neb.F... Compiling mm_cons.F... mm_cons.F:68:29: @@ -39126,7 +39162,6 @@ Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... -Compiling dimqm_util.F... dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -39135,6 +39170,7 @@ 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling dimqm_util.F... dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -39588,8 +39624,8 @@ echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h @@ -39615,10 +39651,10 @@ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F @@ -40618,7 +40654,6 @@ 111 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling geom_checksum.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -40635,17 +40670,7 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling geom_print_ecce.F... -Compiling geom_freeze.F... -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling geom_fragment.F... +Compiling geom_checksum.F... geom.F:1105:11: 1101 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -40670,6 +40695,17 @@ 3409 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling geom_print_ecce.F... +Compiling geom_freeze.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling geom_fragment.F... Compiling geom_getsym.F... Compiling geom_hnd.F... geom_hnd.F:4628:12: @@ -40894,14 +40930,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling task_optimize.F... Compiling task_freq.F... -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -40910,6 +40938,14 @@ 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling task_hessian.F... task_hessian.F:246:53: @@ -41298,7 +41334,6 @@ Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... -Compiling nw_inp_from_file.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -41307,6 +41342,7 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling nw_inp_from_file.F... Compiling bgj.F... bgj.F:399:60: @@ -41453,7 +41489,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util.c... Compiling util_patch_test.F... -Compiling util_ndim_test.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -41526,6 +41561,7 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_ndim_test.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -41703,7 +41739,6 @@ Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... -Compiling util_strips.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -41754,6 +41789,7 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling util_strips.F... Compiling util_poltensor.F... Compiling util_mygop.F... Compiling util_isnan.c... @@ -41777,9 +41813,9 @@ | ^~~~~~~~~~~~~~~~~~~~~~ Compiling md5.c... Compiling ga_matpow.F... -Compiling util_pack.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.a md5wrap.o md5.o +Compiling util_pack.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -42527,7 +42563,6 @@ Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... -Compiling int_l1e3ov.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -42536,6 +42571,7 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... @@ -42583,7 +42619,6 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intd_init.F... -Compiling intd_1e3ov.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -42592,6 +42627,7 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling intd_1e3ov.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... intbd_2e4c.F:283:29: @@ -42907,6 +42943,19 @@ Compiling abcd.F... Compiling texas_face.F... Compiling texas_hf.F... +texas_face.F:1064:72: + + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -42952,6 +43001,11 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) @@ -43127,6 +43181,11 @@ 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1159:19: + + 1159 | common /ganz/ lcore,iov,last,nganz(67) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) @@ -43157,29 +43216,6 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) -texas_face.F:1159:19: - - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) texas_face.F:523:25: 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) @@ -43208,7 +43244,6 @@ note: 'zero' was declared here Compiling getmem.F... Compiling amshift.F... -Compiling assemblx.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -43254,6 +43289,7 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +Compiling assemblx.F... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -44006,7 +44042,6 @@ Compiling spec_destiny.F... Compiling memoha.F... Compiling precalc2.F... -Compiling prepint.F... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -44087,6 +44122,7 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +Compiling prepint.F... Compiling lab_reorder.F... Compiling rt123.F... Compiling shells.F... @@ -44618,6 +44654,7 @@ Compiling orderd.F... Compiling atcond.F... Compiling denat.F... +Compiling hamild.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -44626,7 +44663,6 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... @@ -44807,6 +44843,7 @@ Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.F... +Compiling movecs_rotate.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -44815,7 +44852,6 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_rotate.F... Compiling movecs_molden.F... Compiling ao_fock_2e.F... Compiling movecs_lock.F... @@ -44981,7 +45017,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf.F... -Compiling rohf_nr_sol.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -44990,6 +45025,7 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... rohf_wrap.F:209:58: @@ -45388,7 +45424,6 @@ Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... Compiling rohf_diis.F... -Compiling rhf_fock.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -45410,6 +45445,7 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) +Compiling rhf_fock.F... Compiling multipole.F... Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... @@ -45423,7 +45459,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling localize.F... Compiling int_dip_ga.F... -Compiling fock_xc.F... localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -45502,6 +45537,7 @@ 905 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_xc.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -45669,7 +45705,6 @@ Compiling rohf_hessv2_ext.F... Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -45680,6 +45715,7 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... Making all in fast @@ -45745,8 +45781,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling int2e_file.F... Compiling cart_trans.F... -Compiling gauleg.f... Compiling ao_replicated.F... +Compiling gauleg.f... Compiling solver.F... solver.F:1030:15: @@ -45852,7 +45888,6 @@ Compiling gradients.F... Compiling grad_force.F... Compiling grad1.F... -Compiling scf_gradient.F... grad_force.F:252:63: 226 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then @@ -45861,6 +45896,7 @@ 252 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling scf_gradient.F... Compiling grad_dens.F... Compiling grad_inp.F... grad_inp.F:45:62: @@ -46498,6 +46534,8 @@ Compiling fukui.F... Compiling dft_canorg.F... Compiling dft_diagn.F... +Compiling dft_dump_info.F... +Compiling dft_fant.F... dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -46506,8 +46544,6 @@ 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dft_dump_info.F... -Compiling dft_fant.F... Compiling dft_printinfo.F... Compiling dft_fock_efield.F... dft_fock_efield.F:95:72: @@ -46538,7 +46574,6 @@ Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... -Compiling dft_mxovl.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -46555,6 +46590,7 @@ 451 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... Compiling dft_scfcvg.F... @@ -46766,7 +46802,6 @@ 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling vectors_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -46783,10 +46818,10 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling vectors_so.F... Compiling grad_dens_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... -Compiling diis_bsolve_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -46803,6 +46838,7 @@ 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... @@ -46988,7 +47024,6 @@ 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ Compiling xc_eval_basis.F... -Compiling a_dist.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -46997,6 +47032,7 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling a_dist.F... Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... @@ -47348,12 +47384,12 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling grid_qpts.F... Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling grid_quadv0a.F... grid_quadv0.F:617:51: 210 | & pname//'could not open grid file',0,DISK_ERR) @@ -47387,7 +47423,6 @@ 274 | call ga_dgop(2015, q_becke , ncenters, '+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling grid_quadvc.F... grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -47452,6 +47487,7 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwdft.lock @@ -47633,7 +47669,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling tddft_init.F... -Compiling tddft_memory.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -47706,6 +47741,7 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_memory.F... Compiling tddft_iguess.F... tddft_iguess.F:172:64: @@ -47717,7 +47753,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling tddft_dump.F... Compiling tddft_davidson.F... -Compiling tddft_transfm.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -47726,6 +47761,7 @@ 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... @@ -48020,7 +48056,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling dft_zora_rhos_so.F... -Compiling gridNuclearPotential.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -48028,7 +48063,7 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling gridHartreePotential.F... +Compiling gridNuclearPotential.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -48045,8 +48080,8 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... -Compiling grid_moments.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -48103,6 +48138,7 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). +Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... @@ -48143,8 +48179,6 @@ Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... Compiling zora_getv_so.F... -Compiling calc_EFG.F... -Compiling calc_zora_sf.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -48161,6 +48195,7 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling calc_EFG.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -48177,6 +48212,7 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling calc_zora_sf.F... Compiling calc_zora_so.F... Compiling calc_zora_facs.F... Compiling get_ints_zora.F... @@ -48353,7 +48389,6 @@ Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... -Compiling rt_tddft_movecs_import.F... rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -48362,6 +48397,7 @@ 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_movecs_import.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -48545,7 +48581,6 @@ Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... -Compiling rt_tddft_zora_scale.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -48574,6 +48609,7 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... @@ -49282,7 +49318,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling lbfgs_utils.F... -Compiling socket_driver.F... opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -49322,6 +49357,7 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling socket_driver.F... socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) @@ -49678,6 +49714,8 @@ Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... +Compiling ccsd_sortmo.F... +Compiling geaxpy.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -49694,8 +49732,6 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_sortmo.F... -Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... @@ -49773,7 +49809,6 @@ 169 | $ call errquit('cannot destroy tmp',0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_aux.F... moints_trp.F:172:72: 172 | & UNKNOWN_ERR) @@ -49884,6 +49919,7 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_aux.F... Compiling ccsd_get_param.F... ccsd_get_param.F:21:22: @@ -49894,7 +49930,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -49911,6 +49946,7 @@ 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... @@ -50025,6 +50061,7 @@ Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... +Compiling vib_setup.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -50033,7 +50070,6 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling vib_setup.F... Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... @@ -50050,6 +50086,7 @@ Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... +Compiling vib_thermo.F... vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -50058,7 +50095,6 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling vib_thermo.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... vib_phonon.F:1127:30: @@ -50151,7 +50187,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mcscf_fcore.F... -Compiling mcscf_fock.F... mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -50224,8 +50259,8 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... -Compiling mcscf_ohv.F... mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -50234,6 +50269,7 @@ 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... @@ -50250,6 +50286,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling mcscf_input.F... +Making all in detci mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -50258,7 +50295,6 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Making all in detci Compiling detci_aux.F... Compiling detci_intf.F... detci_intf.F:919:22: @@ -50327,11 +50363,6 @@ Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... -pre_links.F:251:9: - - 251 | if(pre_protein(cseq(1,i))) goto 14 - | 1 -Warning: Missing actual argument for argument '_formal_15' at (1) pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -50382,6 +50413,11 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pre_links.F:251:9: + + 251 | if(pre_protein(cseq(1,i))) goto 14 + | 1 +Warning: Missing actual argument for argument '_formal_15' at (1) Compiling pre_master.F... Compiling pre_merge.F... Compiling pre_misfit.F... @@ -50673,6 +50709,7 @@ Compiling xc_init_index.F... Compiling hess_dipder.F... Compiling xc_nucder_gen.F... +Compiling twodd_cont.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -50683,7 +50720,6 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling twodd_cont.F... Compiling dft_3dacc.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... @@ -50724,8 +50760,8 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.lock Compiling hess_wrt.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.a ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.a @@ -51110,7 +51146,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ao_rdm_read.F... Compiling get_transden.F... -Compiling get_diffden.F... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -51158,6 +51193,7 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling get_diffden.F... get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -51271,21 +51307,21 @@ Compiling mp2_make_nos.F... Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... -Compiling mp2_pijab_uhf.F... -mp2_pijab_uhf.F:109:55: +mp2_back_transform.F:377:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -mp2_back_transform.F:377:55: +Compiling mp2_pijab_uhf.F... +mp2_pijab_uhf.F:109:55: - 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling mp2_wijab_uhf.F... @@ -51405,7 +51441,6 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling hnd_eldmap.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -51446,6 +51481,7 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... Compiling hnd_spind.F... hnd_spind.F:214:59: @@ -51485,6 +51521,7 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling prop.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -51495,7 +51532,6 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -Compiling prop.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -51533,7 +51569,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling giaofock.F... Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -51550,6 +51585,7 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_hyperfine_zora.F... Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... @@ -51588,6 +51624,8 @@ 299 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -51612,11 +51650,10 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -51625,7 +51662,6 @@ 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling aoresponse_driver_new.F... aoresponse_driver.F:942:26: 704 | if (.not.ga_destroy(g_temp)) call @@ -51634,15 +51670,6 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_mpole_1ega.F... -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -51691,6 +51718,15 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling int_mpole_1ega.F... +aoresponse_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling aoresponse.F... Compiling aoresponse_beta.F... aoresponse.F:636:58: @@ -51775,7 +51811,6 @@ Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... -Compiling ibo_localization.F... localization_driver.F:422:53: 271 | $ 1.0d0, g_smat, g_movecs(1), 0.0d0, g_sc) @@ -51792,19 +51827,12 @@ 468 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ibo_localization.F... Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... Compiling task_raman.F... Compiling raman_input.F... -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -51813,17 +51841,16 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling raman.F... -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -waimfile.F:618:61: +raman_input.F:93:58: - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 ...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling raman.F... +Compiling waimfile.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -51840,6 +51867,15 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling hnd_eldmap_grid.F... +waimfile.F:618:61: + + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -51849,6 +51885,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling prop_moldenfile.F... +Compiling prop_grid.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -51865,7 +51902,6 @@ 1160 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling prop_grid.F... Compiling prop_polfromsos.F... prop_grid.F:38:55: @@ -51966,6 +52002,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling cosmo_initialize.F... +Compiling cosmo_tidy.F... cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -51998,7 +52035,6 @@ 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... cosmo_def_radii.F:271:52: @@ -52085,6 +52121,7 @@ USE_OPENMP undefined USE_OPENMP undefined Compiling nwpw_input.F... +Compiling nwpw_default.F... nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -52125,7 +52162,6 @@ 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling nwpw_default.F... nwpw_default.F:165:54: 151 | > frac_coord) @@ -52135,6 +52171,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling nwpw_vectors_input.F... +Making all in nwpwlib nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -52151,7 +52188,6 @@ 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Making all in nwpwlib Making all in Parallel Compiling Parallel.F... Parallel.F:808:19: @@ -52582,92 +52618,6 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... -D3dBs-new.F:41:62: - - 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 2 -...... - 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:62: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:64: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:573:72: - - 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:582:72: - - 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:641:72: - - 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:647:72: - - 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:673:31: - - 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) - | 2 -...... - 673 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:686:31: - - 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) - | 2 -...... - 686 | call scfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:852:72: - - 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:956:72: - - 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:1015:31: - - 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) - | 2 -...... - 1015 | call srfftf(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:1028:31: - - 879 | > scpl_mb(tmpy(1,nb)+offset)) - | 2 -...... - 1028 | call scfftf(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -52754,89 +52704,110 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling hilbert.c... -hilbert.c: In function 'hilbert2d': -hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] - 137 | int start,direction; - | ^~~~~~~~~ -hilbert.c: In function 'hilbert_dir': -hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] - 280 | return direction; - | ^~~~~~~~~ -hilbert.c:162:9: note: 'direction' was declared here - 162 | int direction,parent_direction, - | ^~~~~~~~~ -Compiling hcurve.c... -Compiling olist.c... -Compiling trans.F... -Compiling D3dB_pfft.F... -Compiling D3dBs_pfft.F... -Compiling D3dB-mpi.F... -Compiling D3dBs-mpi.F... -D3dBs_pfft.F:972:24: +D3dBs-new.F:41:62: - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 + 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 2 ...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 + 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: +D3dBs-new.F:96:62: - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 ...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: +D3dBs-new.F:96:64: - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 ...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: +D3dBs-new.F:573:72: - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: + 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:582:72: - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 + 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:641:72: + + 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:647:72: + + 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:673:31: + + 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) + | 2 ...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 + 673 | call srfftb(nx,A(1,i),tmpx) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: +D3dBs-new.F:686:31: - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 + 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) + | 2 ...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 + 686 | call scfftb(ny,A(1,i),tmpy) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: +D3dBs-new.F:852:72: - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 + 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:956:72: + + 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:1015:31: + + 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) + | 2 ...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 + 1015 | call srfftf(nx,A(1,i),tmpx) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: +D3dBs-new.F:1028:31: - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 + 879 | > scpl_mb(tmpy(1,nb)+offset)) + | 2 ...... - 1987 | call srfftb(nx,A(1,i),tmpx) + 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +Compiling hilbert.c... +hilbert.c: In function 'hilbert2d': +hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] + 137 | int start,direction; + | ^~~~~~~~~ +hilbert.c: In function 'hilbert_dir': +hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] + 280 | return direction; + | ^~~~~~~~~ +hilbert.c:162:9: note: 'direction' was declared here + 162 | int direction,parent_direction, + | ^~~~~~~~~ +Compiling hcurve.c... +Compiling olist.c... +Compiling trans.F... +Compiling D3dB_pfft.F... +Compiling D3dBs_pfft.F... +Compiling D3dB-mpi.F... D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -52909,6 +52880,71 @@ 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling D3dBs-mpi.F... +D3dBs_pfft.F:972:24: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:31: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -54167,7 +54203,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling G_init.F... -Compiling c_G_init.F... cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -54230,6 +54265,7 @@ 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.lock @@ -54253,16 +54289,14 @@ Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... -Compiling shake_chain.F... Compiling fcoord.f... -Compiling shake_chain2.F... +Compiling shake_chain.F... Compiling seperate_molpsp.F... -Compiling shake_chain3.F... +Compiling shake_chain2.F... Compiling seperate_pointcharge.F... -Compiling shake_bonddiff.F... +Compiling shake_chain3.F... Compiling ion_scaling_atoms.F... -Compiling shake_analysis.F... -Compiling molecular.F... +Compiling shake_bonddiff.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -54305,6 +54339,8 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling shake_analysis.F... +Compiling molecular.F... Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... @@ -54875,6 +54911,13 @@ | ^~~~~ Compiling paw_kinetic_energy.c... Compiling paw_potential.c... +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -54903,13 +54946,6 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -54970,8 +55006,8 @@ Compiling nwpw_interp.F... Compiling kerker_G.F... Compiling nwpw_gaunt.F... -Compiling nwpw_compcharge.F... Compiling cpmd_properties.F... +Compiling nwpw_compcharge.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -54980,13 +55016,12 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling nwpw_gintegrals3.F... Compiling nwpw_rdf.F... +Compiling nwpw_gintegrals3.F... Compiling pair_dist.F... Compiling nwpw_xc.F... Compiling pair_dist2.F... Compiling nwpw_vosko.F... -Compiling nwpw_gga.F... Compiling pair_distab.F... pair_distab.F:61:43: @@ -54995,6 +55030,8 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling nwpw_gga.F... +Compiling auto_corr.F... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -55016,7 +55053,6 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -Compiling auto_corr.F... Compiling nwpw_SpecialKummer.F... Compiling generate_unfolded_xyz.F... Compiling nwpw_GaussBessel.F... @@ -55398,47 +55434,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.a Making all in MetaDynamics Compiling metadynamics_input.F... -Compiling metadynamics_aux.F... -metadynamics_aux.F:227:14: - - 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics_aux.F:229:14: - - 229 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics_aux.F:243:20: - - 243 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics_aux.F:255:17: - - 255 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics_aux.F:306:14: - - 306 | C1 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics_aux.F:308:14: - - 308 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics_aux.F:336:20: - - 336 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics_aux.F:368:17: - - 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) metadynamics_input.F:272:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -55863,6 +55858,7 @@ 1724 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling metadynamics_aux.F... metadynamics_input.F:1726:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -55967,6 +55963,46 @@ 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +metadynamics_aux.F:227:14: + + 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) +metadynamics_aux.F:229:14: + + 229 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) +metadynamics_aux.F:243:20: + + 243 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) +metadynamics_aux.F:255:17: + + 255 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) +metadynamics_aux.F:306:14: + + 306 | C1 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) +metadynamics_aux.F:308:14: + + 308 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) +metadynamics_aux.F:336:20: + + 336 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) +metadynamics_aux.F:368:17: + + 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) Compiling metadynamics.F... metadynamics.F:71:51: @@ -56341,6 +56377,7 @@ 1590 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tamd.F... tamd_input.F:1610:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -56405,7 +56442,6 @@ 1853 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tamd.F... tamd_input.F:1873:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -56669,13 +56705,6 @@ 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': -nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -56756,6 +56785,13 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': +nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] + 551 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ +nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] + 551 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ Compiling nwpwxc_x_b97.F... nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; @@ -57203,38 +57239,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling v_psi_new.F... Compiling psi_history.F... -Compiling psi_write_filename.F... -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 243 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -57279,7 +57283,6 @@ 1259 | > dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) -Compiling psi_read_filename.F... psi.F:1338:72: 1338 | > maxerror) @@ -57295,6 +57298,7 @@ 3033 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,hpsie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) +Compiling psi_write_filename.F... psi.F:3138:33: 1152 | call Pack_c_unpack(1,dbl_mb(psig_r(1))) @@ -57495,6 +57499,38 @@ 12018 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_read_filename.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -57559,7 +57595,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling polarizability.F... -Compiling berry_phase_pol.F... psi.F:10902:72: 10902 | return @@ -57570,6 +57605,7 @@ 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here +Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o @@ -57795,6 +57831,7 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pbe96.f... vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -57813,12 +57850,11 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -Compiling pbe96.f... -Compiling vdw_DF_kernel.F... Compiling pbesol.f... +Compiling vdw_DF_kernel.F... Compiling revpbe.f... -Compiling vdw_DF_get_qmesh_filename.F... Compiling blyp.f... +Compiling vdw_DF_get_qmesh_filename.F... Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... @@ -58052,7 +58088,6 @@ Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... -Compiling semicore.F... psp_stress.F:558:22: 557 | call iread(5,version,1) @@ -58073,6 +58108,7 @@ 705 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +Compiling semicore.F... semicore.F:549:32: 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) @@ -58137,199 +58173,6 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling semicore_force.F... -Compiling psp_U.F... -paw.F:379:72: - - 379 | > dbl_mb(psp_fmm_Mlm(1)),1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -paw.F:591:56: - - 374 | call Parallel_shared_vector_zero(.true.,3*nion,dbl_mb(ftmp(1))) - | 2 -...... - 591 | call Parallel_shared_vector_zero(.false.,2*npack0,vl_paw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw.F:287:56: - - 287 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_paw) - | 1 -...... - 642 | call D1dB_Vector_SumAll(2*npack0,vl_paw) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:1156:36: - - 856 | call ycopy(3*nion,0.0d0,0,dbl_mb(ftmp(1)),1) - | 2 -...... - 1156 | call ycopy((4*npack0),0.0d0,0,vlpaw_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw.F:2928:50: - - 2863 | call nwpw_compcharge_gen_dn_cmp(ispin,dcpl_mb(dng_cmp(1))) - | 2 -...... - 2928 | call nwpw_compcharge_gen_dn_cmp(ispin,dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2931:25: - - 2865 | call v_local(dcpl_mb(vl1(1)), - | 2 -...... - 2931 | call v_local(dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2934:31: - - 2868 | call Pack_cc_dot(0,dcpl_mb(dng_cmp(1)), - | 2 -...... - 2934 | call Pack_cc_dot(0,dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2935:31: - - 2869 | > dcpl_mb(vl1(1)),eh) - | 2 -...... - 2935 | > dbl_mb(vl1(1)),eh) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2961:35: - - 753 | call Pack_c_SMul1(0,lmbda,dcpl_mb(vtmp(1))) - | 2 -...... - 2961 | call Pack_c_SMul1(0,dv,dbl_mb(vl_notpaw(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2970:72: - - 2970 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:2970:72: - - 2970 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:2972:30: - - 2881 | call Pack_cc_Sum2(0,dcpl_mb(dng_cmp(1)), - | 2 -...... - 2972 | > dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2973:30: - - 2882 | > dcpl_mb(vl_notpaw(1))) - | 2 -...... - 2973 | > dbl_mb(vl_notpaw(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2979:45: - - 2884 | > dcpl_mb(dng_cmp(1)), - | 2 -...... - 2979 | > dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2980:45: - - 2885 | > dcpl_mb(dng_cmp_smooth(1))) - | 2 -...... - 2980 | > dbl_mb(rho_cmp_smooth(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3149:53: - - 3068 | > dcpl_mb(vl1(1)), - | 2 -...... - 3149 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3174:72: - - 3174 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3174:72: - - 3174 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3184:50: - - 3085 | > dcpl_mb(vl_notpaw(1)), - | 2 -...... - 3184 | > dbl_mb(vl_notpaw(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3185:50: - - 3086 | > dcpl_mb(vl1(1)), - | 2 -...... - 3185 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3193:72: - - 3193 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3193:72: - - 3193 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4476:72: - - 4476 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4476:72: - - 4476 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4486:50: - - 4389 | > dcpl_mb(vl_notpaw(1)), - | 2 -...... - 4486 | > dbl_mb(vl_notpaw(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:4487:50: - - 4390 | > dcpl_mb(vl1(1)), - | 2 -...... - 4487 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:4495:72: - - 4495 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4495:72: - - 4495 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -58671,6 +58514,199 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +Compiling semicore_force.F... +paw.F:379:72: + + 379 | > dbl_mb(psp_fmm_Mlm(1)),1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +paw.F:591:56: + + 374 | call Parallel_shared_vector_zero(.true.,3*nion,dbl_mb(ftmp(1))) + | 2 +...... + 591 | call Parallel_shared_vector_zero(.false.,2*npack0,vl_paw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw.F:287:56: + + 287 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_paw) + | 1 +...... + 642 | call D1dB_Vector_SumAll(2*npack0,vl_paw) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:1156:36: + + 856 | call ycopy(3*nion,0.0d0,0,dbl_mb(ftmp(1)),1) + | 2 +...... + 1156 | call ycopy((4*npack0),0.0d0,0,vlpaw_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw.F:2928:50: + + 2863 | call nwpw_compcharge_gen_dn_cmp(ispin,dcpl_mb(dng_cmp(1))) + | 2 +...... + 2928 | call nwpw_compcharge_gen_dn_cmp(ispin,dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2931:25: + + 2865 | call v_local(dcpl_mb(vl1(1)), + | 2 +...... + 2931 | call v_local(dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2934:31: + + 2868 | call Pack_cc_dot(0,dcpl_mb(dng_cmp(1)), + | 2 +...... + 2934 | call Pack_cc_dot(0,dbl_mb(rho_cmp(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2935:31: + + 2869 | > dcpl_mb(vl1(1)),eh) + | 2 +...... + 2935 | > dbl_mb(vl1(1)),eh) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2961:35: + + 753 | call Pack_c_SMul1(0,lmbda,dcpl_mb(vtmp(1))) + | 2 +...... + 2961 | call Pack_c_SMul1(0,dv,dbl_mb(vl_notpaw(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2970:72: + + 2970 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:2970:72: + + 2970 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:2972:30: + + 2881 | call Pack_cc_Sum2(0,dcpl_mb(dng_cmp(1)), + | 2 +...... + 2972 | > dbl_mb(rho_cmp(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2973:30: + + 2882 | > dcpl_mb(vl_notpaw(1))) + | 2 +...... + 2973 | > dbl_mb(vl_notpaw(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2979:45: + + 2884 | > dcpl_mb(dng_cmp(1)), + | 2 +...... + 2979 | > dbl_mb(rho_cmp(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2980:45: + + 2885 | > dcpl_mb(dng_cmp_smooth(1))) + | 2 +...... + 2980 | > dbl_mb(rho_cmp_smooth(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3149:53: + + 3068 | > dcpl_mb(vl1(1)), + | 2 +...... + 3149 | > dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3174:72: + + 3174 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:3174:72: + + 3174 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:3184:50: + + 3085 | > dcpl_mb(vl_notpaw(1)), + | 2 +...... + 3184 | > dbl_mb(vl_notpaw(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3185:50: + + 3086 | > dcpl_mb(vl1(1)), + | 2 +...... + 3185 | > dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3193:72: + + 3193 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:3193:72: + + 3193 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4476:72: + + 4476 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4476:72: + + 4476 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4486:50: + + 4389 | > dcpl_mb(vl_notpaw(1)), + | 2 +...... + 4486 | > dbl_mb(vl_notpaw(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:4487:50: + + 4390 | > dcpl_mb(vl1(1)), + | 2 +...... + 4487 | > dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:4495:72: + + 4495 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4495:72: + + 4495 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) +Compiling psp_U.F... Compiling psp_ld.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o @@ -60106,7 +60142,6 @@ | 1~~~~~~ Warning: #warning backspace [-Wcpp] Compiling cpmdv5.F... -Compiling mmsdv1.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -60123,6 +60158,7 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling mmsdv1.F... cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -60950,8 +60986,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_dplot.F... -Compiling pspw_dplot_iteration.F... -Compiling ELF.F... pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) @@ -61023,6 +61057,8 @@ 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) +Compiling pspw_dplot_iteration.F... +Compiling ELF.F... ELF.F:83:30: 72 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) @@ -61039,7 +61075,6 @@ 187 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling Ursenbach_smoother.F... ELF.F:446:72: 446 | tsum = tsum * dv @@ -61050,6 +61085,7 @@ 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin | ^ note: 'tsum' declared here +Compiling Ursenbach_smoother.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a @@ -61192,6 +61228,8 @@ Making all in paw_basis Compiling paw_basis.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_small_basis.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) @@ -61280,8 +61318,6 @@ 390 | call BRDCST(9+MSGDBL,prj_ps0, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling paw_small_basis.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.lock @@ -61507,6 +61543,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.a Making all in paw_xc Compiling paw_xc.F... +Compiling paw_vosko.F... paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) @@ -61623,7 +61660,6 @@ 858 | call D3dB_Vector_Sumall(paw_xc_e(3),dbl_mb(paw_xc_e(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling paw_vosko.F... Compiling paw_dirac_x.F... Compiling paw_gga.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.lock @@ -63328,7 +63364,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling c_semicore.F... -Compiling c_semicore_force.F... c_semicore.F:459:32: 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) @@ -63337,6 +63372,7 @@ 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling c_semicore_force.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libband.a cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libband.a @@ -63606,23 +63642,6 @@ | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) Compiling cpsi_KS.F... -Compiling BGrsm.F... -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -63652,8 +63671,23 @@ 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling cpsi_spin2.F... -Compiling c_check.F... +Compiling BGrsm.F... +BGrsm.F:113:34: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -63753,6 +63787,8 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) +Compiling cpsi_spin2.F... +Compiling c_check.F... Compiling cpsi_read.F... cpsi_read.F:102:22: @@ -64268,7 +64304,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling band_dplot.F... -Compiling band_dplot_iteration.F... band_dplot.F:661:49: 626 | call K1dB_Vector_SumAll(nfft3d,dbl_mb(rho(1))) @@ -64309,6 +64344,7 @@ 1766 | call yscal(2*nfft3d,scal1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling band_dplot_iteration.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libband.a band_dplot_input.o band_dplot.o band_dplot_iteration.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libband.a @@ -65488,7 +65524,6 @@ Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... -Compiling md_main.F... md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) @@ -65536,6 +65571,7 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling md_main.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) @@ -65717,7 +65753,6 @@ Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... -Compiling cf_uhop.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -65734,6 +65769,7 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... @@ -66265,19 +66301,6 @@ Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... -qmmm_lbfgsb.F:112:56: - - 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 2 -...... - 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmmm_lbfgsb.F:322:72: - - 322 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -66299,6 +66322,19 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +qmmm_lbfgsb.F:112:56: + + 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 2 +...... + 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +qmmm_lbfgsb.F:322:72: + + 322 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... Compiling qmmm_main.F... @@ -66365,7 +66401,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling task_qmmm_optimize.F... -Compiling task_qmmm_dynamics.F... qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -66374,6 +66409,7 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... task_qmmm_dynamics.F:110:28: @@ -66391,15 +66427,6 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling mm_utils.F... -qmmm_output.F:70:43: - - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -66563,7 +66590,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmmm_input.F... task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -66588,28 +66614,15 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmmm_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -qmmm_input.F:627:28: +Compiling mm_utils.F... +qmmm_output.F:70:43: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(4)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -Compiling qmmm_pes.F... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmmm_geom.F:703:28: 703 | > 0, @@ -66644,6 +66657,29 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) +Compiling qmmm_input.F... +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(4)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +Compiling qmmm_pes.F... qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -67185,7 +67221,6 @@ | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_elec_prop.F... -Compiling qmd_tdks_enmo.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -67231,6 +67266,7 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_tdks_enmo.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -67684,52 +67720,52 @@ Compiling sf_test.F... Compiling hbar.F... Compiling tce_mo2e.F... -Compiling tce_diis.F... Compiling tce_mo1e_offset.F... -Compiling tce_diis_init.F... +Compiling tce_diis.F... Compiling tce_mo2e_offset.F... -Compiling tce_diis_switch.F... +Compiling tce_diis_init.F... Compiling tce_e_offset.F... -Compiling tce_diis_tidy.F... +Compiling tce_diis_switch.F... Compiling tce_guess_t1.F... -Compiling tce_jacobi_t1.F... +Compiling tce_diis_tidy.F... Compiling tce_guess_t2.F... -Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t1.F... Compiling tce_zero.F... -Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t2.F... Compiling tce_print_x1.F... -Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_t3.F... Compiling tce_print_x2.F... -Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_t4.F... Compiling tce_residual_t1.F... -Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l1.F... Compiling tce_residual_t2.F... -Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l2.F... Compiling tce_residual_t3.F... -Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_l3.F... Compiling tce_residual_t4.F... -Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_l4.F... Compiling ma_pack.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x1.F... Compiling sf_print.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x2.F... Compiling ma_print_compact.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_x3.F... Compiling ma_scale.F... -Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_x4.F... Compiling copyfile.F... -Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y1.F... Compiling ddotfile.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y2.F... Compiling daxfile.F... -Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_y3.F... Compiling daxpyfile.F... -Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_y4.F... Compiling dscalfile.F... -Compiling tce_jacobi_x3a.F... +Compiling tce_jacobi_t3a.F... Compiling tce_aod1.F... -Compiling t2_2_y2.F... +Compiling tce_jacobi_x3a.F... Compiling tce_nud1.F... +Compiling t2_2_y2.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... @@ -67763,27 +67799,26 @@ Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... -Compiling tce_diis2.F... Compiling tce_y4_offset.F... -Compiling tce_jacobi_tr1.F... +Compiling tce_diis2.F... Compiling tce_mbpt2.F... -Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr1.F... Compiling tce_restricted.F... -Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr2.F... Compiling tce_hash.F... -Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_tr3.F... Compiling get_hash_block.F... -Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_tr4.F... Compiling put_hash_block.F... -Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr1.F... Compiling add_hash_block.F... -Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr2.F... Compiling tce_residual_t3a.F... -Compiling tce_jacobi_lr4.F... +Compiling tce_jacobi_lr3.F... Compiling tce_t3a_offset.F... +Compiling tce_jacobi_lr4.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... -Compiling tce_ao2e_cholesky.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -67792,17 +67827,18 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... +Compiling tce_hash_ind.F... +Compiling tce_mo2e_offset_intorb.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a -Compiling tce_hash_ind.F... Making all in gradients -Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... @@ -67813,10 +67849,12 @@ Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... -Compiling tce_gradient.F... Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... +Compiling tce_gradient.F... +Compiling tce_dens_ph_offset.F... Compiling ccsd_energy.F... +Compiling get_mo_rdm_hh.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -67834,31 +67872,27 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ccsd_left.F... -Compiling tce_dens_ph_offset.F... -Compiling get_mo_rdm_hh.F... -Compiling ccsd_gradient.F... Compiling get_mo_rdm_hp.F... -Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_gradient.F... Compiling get_mo_rdm_ph.F... -Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_1pdm_hh_mo.F... Compiling get_mo_rdm_pp.F... -Compiling ccsd_1pdm_hp_mo.F... +Compiling ccsd_1pdm_pp_mo.F... Compiling ao_rdm_write.F... -Compiling ccsd_1pdm_ph_mo.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_prop_start.F... -Compiling ccsd_2pdm_hhhh_mo.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling tce_property.F... -Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hhhh_mo.F... Compiling tce_diagnose_t1.F... -Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hhhp_mo.F... Compiling tce_fourindex_driver.F... -Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_fock_create.F... -Compiling ccsd_2pdm_hphp_mo.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_multipole_create.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_reference_check.F... -Compiling ccsd_2pdm_pphh_mo.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -67867,21 +67901,23 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_fourindex_cleanup.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_fock_destroy.F... -Compiling ccsd_2pdm_pppp_mo.F... -Compiling zvec_x_a_a.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... -Compiling zvec_x_a_b_a.F... -Compiling zvec_x_a_b_b.F... +Compiling ccsd_2pdm_pppp_mo.F... Compiling tce_create_t2.F... +Compiling zvec_x_a_a.F... +Compiling zvec_x_a_b_a.F... Compiling tce_create_t3.F... -Compiling zvec_x_a_c_a.F... +Compiling zvec_x_a_b_b.F... Compiling tce_create_t4.F... -Compiling zvec_x_a_c_b.F... +Compiling zvec_x_a_c_a.F... Compiling tce_create_x1.F... +Compiling zvec_x_a_c_b.F... Compiling tce_create_x2.F... Compiling zvec_x_a_d.F... Compiling tce_create_x3.F... @@ -67893,16 +67929,16 @@ Compiling tce_create_y2.F... Compiling zvec_x_a_f_b.F... Compiling tce_create_y3.F... -Compiling zvec_x_b_a_a.F... Compiling tce_create_y4.F... -Compiling zvec_x_b_a_b.F... +Compiling zvec_x_b_a_a.F... Compiling tce_clone_x1.F... -Compiling zvec_x_b_b_a.F... +Compiling zvec_x_b_a_b.F... Compiling tce_clone_x2.F... -Compiling zvec_x_b_b_b.F... +Compiling zvec_x_b_b_a.F... Compiling tce_clone_x3.F... -Compiling zvec_x_b_c.F... +Compiling zvec_x_b_b_b.F... Compiling tce_clone_x4.F... +Compiling zvec_x_b_c.F... Compiling zvec_x_b_d_a.F... Compiling tce_clone_y1.F... Compiling zvec_x_b_d_b.F... @@ -67949,26 +67985,26 @@ Compiling tce_ccsd_lambda_driver.F... Compiling wdm_hh_mo_c_f_b.F... Compiling tce_ccsdt_lambda_driver.F... -Compiling wdm_hh_mo_d.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling wdm_hp_mo_a.F... +Compiling wdm_hh_mo_d.F... Compiling tce_ccsd_response_driver.F... +Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... Compiling tce_ccsdt_response_driver.F... Compiling wdm_hp_mo_b_a_b.F... Compiling tce_ccsdtq_response_driver.F... Compiling wdm_hp_mo_b_b_a.F... Compiling tce_ccsd_symm_polar.F... -Compiling wdm_hp_mo_b_b_b.F... Compiling tce_ccsdt_symm_polar.F... -Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling wdm_hp_mo_b_d_a.F... +Compiling wdm_hp_mo_b_c.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling tce_ccsd_asym_polar.F... -Compiling wdm_hp_mo_b_e_a.F... +Compiling wdm_hp_mo_b_d_b.F... Compiling tce_ccsd_hyperpolar.F... +Compiling wdm_hp_mo_b_e_a.F... Compiling tce_ao2e_new.F... Compiling wdm_hp_mo_b_e_b.F... Compiling tce_mo2e_new.F... @@ -68037,12 +68073,12 @@ Compiling tce_mo2e_disk.F... Compiling wdm_pp_mo_b_d_a.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... Compiling wdm_pp_mo_b_d_b.F... +Compiling tce_mo2e_incore_2eorb.F... Compiling wdm_pp_mo_b_e_a.F... Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling wdm_pp_mo_b_e_b.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling wdm_pp_mo_b_f.F... Compiling tce_mo2e_2emet3.F... @@ -68053,26 +68089,24 @@ Compiling tce_mo2e_2emet4.F... Compiling tce_dens_hhhp_offset.F... Compiling tce_mo2e_2emet4_n5.F... -Compiling tce_dens_hhpp_offset.F... Compiling get_hash_block_ma.F... -Compiling tce_dens_hphh_offset.F... +Compiling tce_dens_hhpp_offset.F... Compiling ccsd_energy_loc.F... -Compiling tce_dens_hphp_offset.F... +Compiling tce_dens_hphh_offset.F... Compiling cc2_energy.F... -Compiling tce_dens_hppp_offset.F... -Compiling tce_dens_pphh_offset.F... +Compiling tce_dens_hphp_offset.F... Compiling ccsd_lambda.F... -Compiling tce_dens_pphp_offset.F... +Compiling tce_dens_hppp_offset.F... Compiling ccsd_lr_alpha.F... -Compiling tce_dens_pppp_offset.F... +Compiling tce_dens_pphh_offset.F... Compiling ccsd_qr_beta.F... -Compiling tce_zvec_x1_offset.F... +Compiling tce_dens_pphp_offset.F... Compiling tce_dgeev.F... -Compiling tce_2pdm_offset.F... +Compiling tce_dens_pppp_offset.F... Compiling tce_schmidt.F... -Compiling put_2pdm_hhhh.F... +Compiling tce_zvec_x1_offset.F... Compiling tensor_read_write.F... -Compiling put_2pdm_hhhp.F... +Compiling tce_2pdm_offset.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -68090,33 +68124,35 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_diis_act.F... -Compiling put_2pdm_hhpp.F... +Compiling put_2pdm_hhhh.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling put_2pdm_hphh.F... +Compiling put_2pdm_hhhp.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling put_2pdm_hphp.F... +Compiling put_2pdm_hhpp.F... +Compiling put_2pdm_hphh.F... Compiling tce_t2a_offset.F... -Compiling put_2pdm_hppp.F... +Compiling put_2pdm_hphp.F... Compiling tce_x2a_offset.F... -Compiling put_2pdm_pphh.F... +Compiling put_2pdm_hppp.F... Compiling new_ga4ind_N5.F... -Compiling put_2pdm_pphp.F... +Compiling put_2pdm_pphh.F... Compiling new4ind_N5_osu.F... -Compiling put_2pdm_pppp.F... +Compiling put_2pdm_pphp.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_1pdm_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling put_2pdm_pppp.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling put_1pdm_hh.F... Compiling tce_eom_xguess.F... -Compiling put_1pdm_hp.F... +Compiling tce_1pdm_offset.F... Compiling tce_eom_yguess.F... -Compiling put_1pdm_ph.F... +Compiling put_1pdm_hh.F... Compiling ma_transpose.F... +Compiling put_1pdm_hp.F... +Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... @@ -68302,6 +68338,24 @@ Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... Compiling ccsd_t_restart.F... +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_t_6dts.F... +Compiling ccsd_t_singles_l_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -68322,24 +68376,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... @@ -70105,6 +70141,7 @@ Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... +Compiling tce_mrcc_macpy.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -70113,7 +70150,6 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_mrcc_macpy.F... Making all in ccsd Compiling tce_mrcc_fillindexarray.F... Compiling tce_mrcc_uhf.F... @@ -70126,18 +70162,16 @@ Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... -Compiling mr_ccsd_e.F... Compiling tce_mrcc_refs_sym.F... -Compiling mr_ccsd_t1.F... +Compiling mr_ccsd_e.F... Compiling tce_mrcc_force_orben.F... -Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_t1.F... Compiling tce_mrcc_diis_init.F... -Compiling mr_ccsd_dcl.F... +Compiling mr_ccsd_t2.F... Compiling tce_mrcc_heff.F... -Compiling T2_C2_1.F... +Compiling mr_ccsd_dcl.F... Compiling tce_mrcc_diis.F... -Compiling T2_C2.F... -Compiling tce_mrcc_jacobi_t1.F... +Compiling T2_C2_1.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -70154,10 +70188,12 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling T2_pg_C2_1.F... +Compiling tce_mrcc_jacobi_t1.F... +Compiling T2_C2.F... Compiling tce_mrcc_jacobi_t2.F... -Compiling T2_pg_C2.F... +Compiling T2_pg_C2_1.F... Compiling tce_mrcc_gacp.F... +Compiling T2_pg_C2.F... Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... @@ -70248,7 +70284,6 @@ 418 | call ga_brdcst(msg_smd,g, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling mm_link.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, @@ -70259,14 +70294,9 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_link.F... Compiling mm_geom.F... Compiling mm_vdw_coords.F... -Compiling mm_bq.F... -mm_bq_data.fh:6:25: - - 6 | common /mm_bq_data/ nbq, - | 1 -Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -70285,6 +70315,12 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_bq.F... +mm_bq_data.fh:6:25: + + 6 | common /mm_bq_data/ nbq, + | 1 +Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, @@ -70513,6 +70549,8 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libccca.a Making libraries in dimqm Compiling dimqm_input.F... +Compiling dimpar_input.F... +Compiling dimqm_prep.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -70521,7 +70559,6 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling dimpar_input.F... dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) @@ -70530,31 +70567,6 @@ 265 | $ mt_int, 1, iexp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dimqm_prep.F... -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling dimqm_main.F... dimqm_main.F:89:55: @@ -70590,6 +70602,30 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... @@ -72191,10 +72227,10 @@ dh_md5sums dh_builddeb dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.2-2_i386.deb'. -dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.2-2_i386.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.2-2_all.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.2-2_i386.deb'. +dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.2-2_i386.deb'. dpkg-deb: building package 'nwchem' in '../nwchem_7.2.2-2_all.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.2-2_all.deb'. dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.2-2_i386.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.2-2_i386.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.2-2_i386.changes @@ -72203,12 +72239,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/14819/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/14819/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/12412 and its subdirectories -I: Current time: Sun Apr 7 15:27:45 -12 2024 -I: pbuilder-time-stamp: 1712546865 +I: removing directory /srv/workspace/pbuilder/14819 and its subdirectories +I: Current time: Sun May 11 21:44:31 +14 2025 +I: pbuilder-time-stamp: 1746949471